2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium

C18H16F2NO2Y- — CID 159983160

IUPAC2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
SMILESCC#CCOc1ccc(-c2[c-]cc(C)c(=O)n2CC(F)F)cc1.[Y]
InChIInChI=1S/C18H16F2NO2.Y/c1-3-4-11-23-15-8-6-14(7-9-15)16-10-5-13(2)18(22)21(16)12-17(19)20;/h5-9,17H,11-12H2,1-2H3;/q-1;
InChIKeyBIIJFOHJXHDOOA-UHFFFAOYSA-N
MW405.23 g/mol
LogP3.29
Rot. Bonds5

About 2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium

2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium (PubChem CID 159983160) has the molecular formula C18H16F2NO2Y- and a molecular weight of 405.23 g/mol. Its IUPAC name is 2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
PubChem CID159983160
Molecular FormulaC18H16F2NO2Y-
Molecular Weight405.23 g/mol
Exact Mass405.02
IUPAC Name2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
SMILESCC#CCOc1ccc(-c2[c-]cc(C)c(=O)n2CC(F)F)cc1.[Y]
InChIInChI=1S/C18H16F2NO2.Y/c1-3-4-11-23-15-8-6-14(7-9-15)16-10-5-13(2)18(22)21(16)12-17(19)20;/h5-9,17H,11-12H2,1-2H3;/q-1;
InChIKeyBIIJFOHJXHDOOA-UHFFFAOYSA-N
XLogP3.29
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium (CID 159983160) is 2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium is CC#CCOc1ccc(-c2[c-]cc(C)c(=O)n2CC(F)F)cc1.[Y].
What is the InChIKey of 2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is BIIJFOHJXHDOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2NO2.Y/c1-3-4-11-23-15-8-6-14(7-9-15)16-10-5-13(2)18(22)21(16)12-17(19)20;/h5-9,17H,11-12H2,1-2H3;/q-1;.
What are the key properties of 2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 405.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 159983160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).